TY - JOUR
T1 - W4-17
T2 - A Diverse and High-Confidence Dataset of Atomization Energies for Benchmarking High-Level Electronic Structure Methods
AU - Karton, Amir
AU - Sylvetsky, Nitai
AU - Martin, Jan M. L.
N1 - Australian Research Council (ARC) Discovery Early Career Researcher Award (DECRA) [DE140100311]; National Computational Infrastructure (NCI) National Facility grand; Feinberg Graduate School Fellowship; Israel Science Foundation (Research at Weizmann) [1358/15]; Minerva Foundation; Lise Meitner-Minerva Center for Computational Quantum ChemistryContract grant sponsors: Australian Research Council (ARC) Discovery Early Career Researcher Award (DECRA, Project No. DE140100311; to A.K.), National Computational Infrastructure (NCI) National Facility grand (to A.K.), Feinberg Graduate School Fellowship (to N.S.); Contract grant sponsor: Israel Science Foundation (Research at Weizmann); Contract grant number: 1358/15; Contract grant sponsor: Minerva Foundation, Lise Meitner-Minerva Center for Computational Quantum Chemistry. Contract grant sponsors: Australian Research Council (ARC) Discovery Early Career Researcher Award (DECRA, Project No. DE140100311; to A.K.), National Computational Infrastructure (NCI) National Facility grand (to A.K.), Feinberg Graduate School Fellowship (to N.S.); Contract grant sponsor: Israel Science Foundation (Research at Weizmann); Contract grant number: 1358/15; Contract grant sponsor: Minerva Foundation, Lise Meitner-Minerva Center for Computational Quantum Chemistry.
PY - 2017/9
Y1 - 2017/9
N2 - Atomization reactions are among the most challenging tests for electronic structure methods. We use the first-principles Weizmann-4 (W4) computational thermochemistry protocol to generate the W4-17 dataset of 200 total atomization energies (TAEs) with 3 sigma confidence intervals of 1 kJ mol(-1). W4-17 is an extension of the earlier W4-11 dataset; it includes first-and second-row molecules and radicals with up to eight non-hydrogen atoms. These cover a broad spectrum of bonding situations and multireference character, and as such are an excellent benchmark for the parameterization and validation of highly accurate ab initio methods (e.g., CCSD(T) composite procedures) and double-hybrid density functional theory (DHDFT) methods. The W4-17 dataset contains two subsets (i) a non-multireference subset of 183 systems characterized by dynamical or moderate nondynamical correlation effects (denoted W4-17-nonMR) and (ii) a highly multireference subset of 17 systems (W4-17-MR). We use these databases to evaluate the performance of a wide range of CCSD(T) composite procedures (e. g.,G4, G4(MP2), G4(MP2)-6X, ROG4(MP2)-6X, CBS-QB3, ROCBS-QB3, CBS-APNO, ccCA-PS3, W1, W2, W1-F12, W2-F12, W1X-1, and W2X) and DHDFT methods (e.g., B2-PLYP, B2GP-PLYP, B2K-PLYP, DSD-BLYP, DSD-PBEP86, PWPB95, omega B97X-2(LP), and omega B97X-2(TQZ)). (C) 2017 Wiley Periodicals, Inc.
AB - Atomization reactions are among the most challenging tests for electronic structure methods. We use the first-principles Weizmann-4 (W4) computational thermochemistry protocol to generate the W4-17 dataset of 200 total atomization energies (TAEs) with 3 sigma confidence intervals of 1 kJ mol(-1). W4-17 is an extension of the earlier W4-11 dataset; it includes first-and second-row molecules and radicals with up to eight non-hydrogen atoms. These cover a broad spectrum of bonding situations and multireference character, and as such are an excellent benchmark for the parameterization and validation of highly accurate ab initio methods (e.g., CCSD(T) composite procedures) and double-hybrid density functional theory (DHDFT) methods. The W4-17 dataset contains two subsets (i) a non-multireference subset of 183 systems characterized by dynamical or moderate nondynamical correlation effects (denoted W4-17-nonMR) and (ii) a highly multireference subset of 17 systems (W4-17-MR). We use these databases to evaluate the performance of a wide range of CCSD(T) composite procedures (e. g.,G4, G4(MP2), G4(MP2)-6X, ROG4(MP2)-6X, CBS-QB3, ROCBS-QB3, CBS-APNO, ccCA-PS3, W1, W2, W1-F12, W2-F12, W1X-1, and W2X) and DHDFT methods (e.g., B2-PLYP, B2GP-PLYP, B2K-PLYP, DSD-BLYP, DSD-PBEP86, PWPB95, omega B97X-2(LP), and omega B97X-2(TQZ)). (C) 2017 Wiley Periodicals, Inc.
U2 - https://doi.org/10.1002/jcc.24854
DO - https://doi.org/10.1002/jcc.24854
M3 - مقالة
SN - 0192-8651
VL - 38
SP - 2063
EP - 2075
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 24
ER -